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Compare vibrational frequencies in CCCBDB for CHCCH2CH3 (1-Butyne)

MP4/TZVP

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3487 3358   26 A'   3332  
2 A' 3141 3024   36 A'   2988  
3 A' 3059 2945    A'      
4 A' 3058 2944    A'      
5 A' 2132 2053   -63 A'   2116  
6 A' 1516 1460   -10 A'   1470  
7 A' 1497 1442   -4 A'   1446  
8 A' 1433 1380   -5 A'   1385  
9 A' 1369 1318   -4 A'   1322  
10 A' 1103 1062   -8 A'   1070  
11 A' 1029 991   -17 A'   1008  
12 A' 849 818   -22 A'   840  
13 A' 587 565   -69 A'   634  
14 A' 494 476   -33 A'   509  
15 A' 174 167   -29 A'   197  
16 A" 3148 3031   43 A"   2988  
17 A" 3097 2982   43 A"   2939  
18 A" 1510 1454   -8 A"   1462  
19 A" 1294 1246   -15 A"   1261  
20 A" 1117 1076   -14 A"   1090  
21 A" 794 764   -18 A"   782  
22 A" 537 517   -113 A"   630  
23 A" 292 282   -62 A"   344  
24 A" 166 160   -53 A"   213  
The calculated vibrational frequencies were scaled by 0.9629

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.